<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1431631092370_2288"></div><div class="" role="gridcell" tabindex="0" id="yui_3_16_0_1_1431631010274_6181" style="outline: none 0px; display: table; width: 1322px; box-sizing: border-box; padding-top: 12px; padding-left: 0px; font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;"><div class="" id="yui_3_16_0_1_1431631010274_6261" style="display: table-cell; width: auto; word-wrap: break-word; word-break: break-word;"><div id="yiv2678041559" class="" style=""><div id="yui_3_16_0_1_1431631010274_6260" class="" style=""><div id="yui_3_16_0_1_1431631010274_6259" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px;" class=""><div id="yiv2678041559yui_3_16_0_1_1431624129010_3132" class="" style="">Dear all, </div><div id="yiv2678041559yui_3_16_0_1_1431624129010_3132" class="" style=""><br class="" style=""></div><div id="yiv2678041559yui_3_16_0_1_1431624129010_3132" dir="ltr" class="" style="">I am trying to run a Hartree-Fock calculation for a relatively large molecules (110 atoms).</div><div id="yiv2678041559yui_3_16_0_1_1431624129010_3132" dir="ltr" class="" style="">Unfortunately my tmp file increase to some 200-300 GB, how can i avoid that molpro writes the 2-electron integrals into the disk</div><div id="yiv2678041559yui_3_16_0_1_1431624129010_3132" dir="ltr" class="" style=""><br></div><div id="yiv2678041559yui_3_16_0_1_1431624129010_3132" dir="ltr" class="" style=""><br></div><div id="yiv2678041559yui_3_16_0_1_1431624129010_3132" dir="ltr" class="" style=""><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style="">---------------------------------- output ---------------------------</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> NUCLEAR CHARGE: 446</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> NUMBER OF PRIMITIVE AOS: 1904</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> NUMBER OF SYMMETRY AOS: 1843</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> NUMBER OF CONTRACTIONS: 952 ( 952A )</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> NUMBER OF CORE ORBITALS: 61 ( 61A )</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> NUMBER OF VALENCE ORBITALS: 293 ( 293A )</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""><br class="" style=""></div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""><br class="" style=""></div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> NUCLEAR REPULSION ENERGY 9667.06988216</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""><br class="" style=""></div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""><br class="" style=""></div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> Eigenvalues of metric</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""><br class="" style=""></div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> 1 0.411E-03 0.423E-03 0.439E-03 0.102E-02 0.122E-02 0.134E-02 0.146E-02 0.171E-02</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""><br class="" style=""></div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""><br class="" style=""></div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> Contracted 2-electron integrals neglected if value below 1.0D-11</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> AO integral compression algorithm 1 Integral accuracy 1.0D-11</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""><br class="" style=""></div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> 28850.782 MB (compressed) written to integral file ( 16.5%)</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""><br class="" style=""></div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> Node minimum: 4635.230 MB, node maximum: 4870.373 MB</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""><br class="" style=""></div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""><br class="" style=""></div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> NUMBER OF SORTED TWO-ELECTRON INTEGRALS:17148121260. BUFFER LENGTH: 32768</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> NUMBER OF SEGMENTS: 179 SEGMENT LENGTH: 95999904 RECORD LENGTH: 524288</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""><br class="" style=""></div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3584" style=""> Memory used in sort: 96.56 MW</div><div dir="ltr" class="" id="yiv2678041559yui_3_16_0_1_1431624129010_3656" style="">-------------------------------------------------</div></div></div><div id="yiv2678041559yui_3_16_0_1_1431624129010_3132" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv2678041559yui_3_16_0_1_1431624129010_3132" dir="ltr" class="" style="">Best wishes</div><div id="yiv2678041559yui_3_16_0_1_1431624129010_3132" dir="ltr" class="" style="">Martin</div></div></div></div></div></div><div></div><div id="yui_3_16_0_1_1431631092370_2288" class="" style=""><br class="" style=""></div></div></body></html>